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Items: 1 to 20 of 21

1.

First-principles study on vibrationally resolved fluorescence of fused 5,15-(diphenyl)-10,20-(dibromo)porphyrin molecule.

Qiu F, Song C, Li L, Wei Y, Tian G.

J Chem Phys. 2018 Aug 21;149(7):074312. doi: 10.1063/1.5036618.

PMID:
30134706
2.

Theoretical modeling of tip-enhanced resonance Raman images of switchable azobenzene molecules on Au(111).

Xie Z, Duan S, Tian G, Wang CK, Luo Y.

Nanoscale. 2018 Jul 5;10(25):11850-11860. doi: 10.1039/c8nr01988f.

PMID:
29897090
3.

Cluster-model DFT simulations of the infrared spectra of triazine-based molecular crystals.

Yuan X, Luo K, Liu N, Ji X, Liu C, He J, Tian G, Zhao Y, Yu D.

Phys Chem Chem Phys. 2018 Aug 15;20(32):20779-20784. doi: 10.1039/c8cp01550c.

PMID:
29896608
4.

Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones.

Bednarska J, Zaleśny R, Tian G, Murugan NA, Ågren H, Bartkowiak W.

Molecules. 2017 Sep 30;22(10). pii: E1643. doi: 10.3390/molecules22101643.

5.

Gauge invariant theory for super high resolution Raman images.

Duan S, Tian G, Xie Z, Luo Y.

J Chem Phys. 2017 May 21;146(19):194106. doi: 10.1063/1.4983391.

6.

Theoretical simulations for vibrationally-resolved absorption spectra of naphthalenediimide cyclophane derivatives.

Song C, Li L, Duan S, Luo Y, Tian G.

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Aug 5;183:339-347. doi: 10.1016/j.saa.2017.04.024. Epub 2017 Apr 21.

PMID:
28458239
7.

Theory for Modeling of High Resolution Resonant and Nonresonant Raman Images.

Duan S, Tian G, Luo Y.

J Chem Theory Comput. 2016 Oct 11;12(10):4986-4995. Epub 2016 Sep 29.

PMID:
27648742
8.

Optical Excitation in Donor-Pt-Acceptor Complexes: Role of the Structure.

Gong ZY, Duan S, Tian G, Zhang G, Jiang J, Luo Y.

J Phys Chem A. 2016 May 26;120(20):3547-53. doi: 10.1021/acs.jpca.6b03072. Epub 2016 May 11.

PMID:
27135840
9.

First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex.

Zaleśny R, Murugan NA, Tian G, Medved' M, Ågren H.

J Phys Chem B. 2016 Mar 10;120(9):2323-32. doi: 10.1021/acs.jpcb.5b09726. Epub 2016 Feb 17.

PMID:
26840541
10.

Significant Contributions of the Albrecht's A Term to Nonresonant Raman Scattering Processes.

Gong ZY, Tian G, Duan S, Luo Y.

J Chem Theory Comput. 2015 Nov 10;11(11):5385-90. doi: 10.1021/acs.jctc.5b00761. Epub 2015 Oct 15.

PMID:
26574328
11.

Visualization of Vibrational Modes in Real Space by Tip-Enhanced Non-Resonant Raman Spectroscopy.

Duan S, Tian G, Luo Y.

Angew Chem Int Ed Engl. 2016 Jan 18;55(3):1041-5. doi: 10.1002/anie.201508218. Epub 2015 Nov 13.

PMID:
26563759
12.

Elevated circulating CD14lowCD16+ monocyte subset in primary biliary cirrhosis correlates with liver injury and promotes Th1 polarization.

Peng A, Ke P, Zhao R, Lu X, Zhang C, Huang X, Tian G, Huang J, Wang J, Invernizzi P, Chen Q, Zhuang J.

Clin Exp Med. 2016 Nov;16(4):511-521. Epub 2015 Sep 24.

PMID:
26403460
13.

The effect of Duschinsky rotation on charge transport properties of molecular junctions in the sequential tunneling regime.

Tian G, Duan S, Zhang GP, Hu W, Luo Y.

Phys Chem Chem Phys. 2015 Sep 21;17(35):23007-16. doi: 10.1039/c5cp02736e.

PMID:
26272223
14.

Theoretical Modeling of Plasmon-Enhanced Raman Images of a Single Molecule with Subnanometer Resolution.

Duan S, Tian G, Ji Y, Shao J, Dong Z, Luo Y.

J Am Chem Soc. 2015 Aug 5;137(30):9515-8. doi: 10.1021/jacs.5b03741. Epub 2015 Jul 22.

PMID:
26186284
15.

Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations.

Gong ZY, Duan S, Tian G, Jiang J, Xu X, Luo Y.

Phys Chem Chem Phys. 2015 May 21;17(19):12698-707. doi: 10.1039/c5cp01378j.

PMID:
25903989
16.

Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline.

Zaleśny R, Tian G, Hättig C, Bartkowiak W, Ågren H.

J Comput Chem. 2015 Jun 5;36(15):1124-31. doi: 10.1002/jcc.23903. Epub 2015 Mar 31.

PMID:
25828457
17.

Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene.

Fronzoni G, Baseggio O, Stener M, Hua W, Tian G, Luo Y, Apicella B, Alfé M, de Simone M, Kivimäki A, Coreno M.

J Chem Phys. 2014 Jul 28;141(4):044313. doi: 10.1063/1.4891221.

PMID:
25084916
18.

Fe L-edge X-ray absorption spectra of Fe(II) polypyridyl spin crossover complexes from time-dependent density functional theory.

Hua W, Tian G, Fronzoni G, Li X, Stener M, Luo Y.

J Phys Chem A. 2013 Dec 27;117(51):14075-85. doi: 10.1021/jp408776p. Epub 2013 Dec 6.

PMID:
24283347
19.

Fluorescence and phosphorescence of single C60 molecules as stimulated by a scanning tunneling microscope.

Tian G, Luo Y.

Angew Chem Int Ed Engl. 2013 Apr 26;52(18):4814-7. doi: 10.1002/anie.201301209. Epub 2013 Mar 28. No abstract available.

PMID:
23554015
20.

Intrinsic property of flavin mononucleotide controls its optical spectra in three redox states.

Ai YJ, Tian G, Liao RZ, Zhang Q, Fang WH, Luo Y.

Chemphyschem. 2011 Nov 18;12(16):2899-902. doi: 10.1002/cphc.201100663. Epub 2011 Sep 26. No abstract available.

PMID:
21954157

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